Quantifying the effects of neglecting many-body interactions in coarse-grained models of complex fluids
| Autor: | Ashton, Douglas J., Wilding, Nigel B. |
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| Rok vydání: | 2014 |
| Předmět: | |
| Zdroj: | Phys. Rev. E 89, 031301 (2014) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1103/PhysRevE.89.031301 |
| Popis: | We describe a general simulation scheme for assessing the thermodynamic consequences of neglecting many-body effects in coarse-grained models of complex fluids. The method exploits the fact that the asymptote of a simple-to-measure structural function provides direct estimates of virial coefficients. Comparing the virial coefficients of an atomistically detailed system with those of a coarse-grained version described by pair potentials, permits the role of many-body effects to be quantified. The approach is applied to two models: (i) a size-asymmetrical colloid-polymer mixture, and (ii) a solution of star polymers. In the latter case, coarse-graining to an effective fluid described by pair potentials is found to neglect important aspects of the true behaviour. Comment: 5 pages, 3 figures |
| Databáze: | arXiv |
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